(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

C28H31N3O4 — CID 93152841

IUPAC(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C28H31N3O4/c1-19-12-14-21(15-13-19)30-28(33)31-17-23(22-10-7-11-25(34-2)26(22)35-3)24(18-31)27(32)29-16-20-8-5-4-6-9-20/h4-15,23-24H,16-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m1/s1
InChIKeyCQHCTIROBBRRJP-DNQXCXABSA-N
MW473.57 g/mol
LogP4.58
Rot. Bonds7

About (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide

(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93152841) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93152841
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCc2ccccc2)c1OC
InChIInChI=1S/C28H31N3O4/c1-19-12-14-21(15-13-19)30-28(33)31-17-23(22-10-7-11-25(34-2)26(22)35-3)24(18-31)27(32)29-16-20-8-5-4-6-9-20/h4-15,23-24H,16-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m1/s1
InChIKeyCQHCTIROBBRRJP-DNQXCXABSA-N
XLogP4.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)-3-N-(2-methylpropyl)pyrrolidine-1,3-dicarboxamide
CID 93152829
(3S,4R)-N-benzyl-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151797
(3R,4S)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152232
N-benzyl-4-(2,3-dimethoxyphenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42681174
(3R,4R)-N-benzyl-4-(2,3-dimethoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152235
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152275
(3S,4S)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152283
(3S,4R)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152281
(3R,4S)-1-(2-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 93152288
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93151783
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
(3S,4S)-4-(2-methoxyphenyl)-1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 93152793

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide (CID 93152841) is (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is COc1cccc([C@H]2CN(C(=O)Nc3ccc(C)cc3)C[C@H]2C(=O)NCc2ccccc2)c1OC.
What is the InChIKey of (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is CQHCTIROBBRRJP-DNQXCXABSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-12-14-21(15-13-19)30-28(33)31-17-23(22-10-7-11-25(34-2)26(22)35-3)24(18-31)27(32)29-16-20-8-5-4-6-9-20/h4-15,23-24H,16-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m1/s1.
What are the key properties of (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide?
(3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-benzyl-4-(2,3-dimethoxyphenyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93152841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).